1-(4-fluorophenyl)pentan-1-one

• ChemBase ID: 251307
• Molecular Formular: C11H13FO
• Molecular Mass: 180.2187232
• Monoisotopic Mass: 180.09504326
• SMILES: C(=O)(c1ccc(cc1)F)CCCC
• Canonical SMILES: CCCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H13FO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
• InChIKey: HBJRRAMFTUDWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)pentan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)pentan-1-one
• Synonyms: 1-(4-fluorophenyl)pentan-1-one; n-Butyl 4-fluorophenyl ketone; 4'-Fluorovalerophenone; 4'-氟苯丙酮

Database IDs

• CAS Number: 29114-66-7
• MDL Number: MFCD00017968
• Beilstein Number: 2502250
• PubChem SID: 164307217
• PubChem CID: 69729

CALCULATED PROPERTIES

• Acid pKa: 17.239216
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2632685
• LogD (pH = 7.4): 3.2632685
• Log P: 3.2632685
• Molar Refractivity: 50.5061 cm^3
• Polarizability: 19.238 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23 - 25°C; 25-28°C
• Boiling Point: 119-123°C/22mm
• Refractive Index: 1.4970
• Hydrophobicity(logP): 3.387

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%